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V0D
V0D
Name:7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
Formula:C20 H23 F N4
SMILES:C1N(CCCCC1)c4n2c(c(cn2)c3ccc(cc3)F)nc(c4)CC
InChi:InChI=1S/C20H23FN4/c1-2-17-13-19(24-11-5-3-4-6-12-24)25-20(23-17)18(14-22-25)15-7-9-16(21)10-8-15/h7-10,13-14H,2-6,11-12H2,1H3
Definition date:2020-06-09
Last modified:2021-07-30
Release date:2021-08-04
Identifier:7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
V17
V17
Name:(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
Formula:C28 H29 N5 O S
SMILES:C1(CCN(CC1)C(c2ccc(cc2)Nc3nccc(n3)c4cc5c(s4)cccc5)=O)N6CCCC6
InChi:InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)
Definition date:2020-06-12
Last modified:2021-07-30
Release date:2021-08-04
Identifier:(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
V7Q
V7Q
Name:2,1,3-benzothiadiazol-4-ylmethanamine
Formula:C7 H7 N3 S
SMILES:NCc1cccc2nsnc12
InChi:InChI=1S/C7H7N3S/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4,8H2
Synonyms:Benzo[c][1,2,5]thiadiazol-4-ylmethanamine
Definition date:2021-04-23
Last modified:2021-07-30
Release date:2021-08-04
Identifier:2,1,3-benzothiadiazol-4-ylmethanamine
V82
V82
Name:[4-[[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]ethanoylamino]propanoyl]amino]propanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
Formula:C50 H54 F N13 O17
SMILES:CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[CH](CNC(=O)[CH](CNC(=O)CNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cccc(O)c7O)nn4)c(F)c2
InChi:InChI=1S/C50H54FN13O17/c1-26(65)52-19-29-24-64(50(79)81-29)28-11-12-36(33(51)17-28)61-13-15-62(16-14-61)49(78)80-25-63-23-27(59-60-63)18-54-47(76)35(58-46(75)32-7-4-10-39(68)43(32)72)21-55-48(77)34(57-45(74)31-6-3-9-38(67)42(31)71)20-53-40(69)22-56-44(73)30-5-2-8-37(66)41(30)70/h2-12,17,23,29,34-35,66-68,70-72H,13-16,18-22,24-25H2,1H3,(H,52,65)(H,53,69)(H,54,76)(H,55,77)(H,56,73)(H,57,74)(H,58,75)/t29-,34-,35-/m0/s1
Definition date:2021-04-26
Last modified:2021-07-30
Release date:2021-08-04
Identifier:[4-[[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]ethanoylamino]propanoyl]amino]propanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
WF1
WF1
Name:17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid
Formula:C12 H24 N2 O7
SMILES:C(OCCOCC(O)=O)CNC(COCCOCCN)=O
InChi:InChI=1S/C12H24N2O7/c13-1-3-18-5-7-20-9-11(15)14-2-4-19-6-8-21-10-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)
Definition date:2020-10-23
Last modified:2021-07-30
Release date:2021-08-04
Identifier:17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid
XKJ
XKJ
Name:dodecyl beta-D-glucopyranoside
Formula:C18 H36 O6
SMILES:C(O)C1C(C(O)C(C(O1)OCCCCCCCCCCCC)O)O
InChi:InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1
Definition date:2020-12-17
Last modified:2021-07-30
Release date:2021-08-04
Identifier:dodecyl beta-D-glucopyranoside
Y6P
Y6P
Name:7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
Formula:C13 H11 N3 O2
SMILES:Cc1cccc2c1[nH]c(C(O)=O)c2c3c[nH]nc3
InChi:InChI=1S/C13H11N3O2/c1-7-3-2-4-9-10(8-5-14-15-6-8)12(13(17)18)16-11(7)9/h2-6,16H,1H3,(H,14,15)(H,17,18)
Definition date:2021-02-08
Last modified:2021-07-23
Release date:2021-07-28
Identifier:7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
Z7S
Z7S
Name:N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
Formula:C9 H18 N2 O5
SMILES:OC1C(O)C(NC(C)=O)C(CO)NC1CO
InChi:InChI=1S/C9H18N2O5/c1-4(14)10-7-5(2-12)11-6(3-13)8(15)9(7)16/h5-9,11-13,15-16H,2-3H2,1H3,(H,10,14)/t5-,6-,7+,8-,9-/m1/s1
Definition date:2021-04-12
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
Z8V
Z8V
Name:N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
Formula:C9 H18 N2 O5
SMILES:OC1C(O)C(NC(C)=O)C(CO)NC1CO
InChi:InChI=1S/C9H18N2O5/c1-4(14)10-7-5(2-12)11-6(3-13)8(15)9(7)16/h5-9,11-13,15-16H,2-3H2,1H3,(H,10,14)/t5-,6+,7-,8+,9+/m0/s1
Definition date:2021-04-12
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
ZHM
ZHM
Name:2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine
Formula:C19 H19 Br2 N5 O
SMILES:Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCNCC2)c(Br)cc1
InChi:InChI=1S/C19H19Br2N5O/c1-12-19(26(25-24-12)14-7-9-22-10-8-14)16-3-2-4-18(23-16)27-17-11-13(20)5-6-15(17)21/h2-6,11,14,22H,7-10H2,1H3
Definition date:2021-04-29
Last modified:2021-07-23
Release date:2021-07-28
Identifier:2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine
ZHS
ZHS
Name:2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
Formula:C25 H34 N6 O
SMILES:Cc1cc(cc(C)c1)Oc1cccc(n1)c1c(C)nnn1C1CCN(CCN(C)C)CC1
InChi:InChI=1S/C25H34N6O/c1-18-15-19(2)17-22(16-18)32-24-8-6-7-23(26-24)25-20(3)27-28-31(25)21-9-11-30(12-10-21)14-13-29(4)5/h6-8,15-17,21H,9-14H2,1-5H3
Definition date:2021-04-29
Last modified:2021-07-23
Release date:2021-07-28
Identifier:2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
ZHV
ZHV
Name:2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
Formula:C23 H28 Br2 N6 O
SMILES:Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCN(CCN(C)C)CC2)c(Br)cc1
InChi:InChI=1S/C23H28Br2N6O/c1-16-23(31(28-27-16)18-9-11-30(12-10-18)14-13-29(2)3)20-5-4-6-22(26-20)32-21-15-17(24)7-8-19(21)25/h4-8,15,18H,9-14H2,1-3H3
Definition date:2021-04-29
Last modified:2021-07-23
Release date:2021-07-28
Identifier:2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
YFP
YFP
Name:1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
Formula:C40 H77 O10 P
SMILES:O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/t37?,38-/m1/s1
Definition date:2021-02-25
Last modified:2021-07-23
Release date:2021-07-28
Identifier:(19R,22R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl octadec-9-enoate
YFS
YFS
Name:N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
Formula:C16 H21 N3 O3
SMILES:c1(ccc(cc1OC)NC(C(N)CC(C)C)=O)c2ocnc2
InChi:InChI=1S/C16H21N3O3/c1-10(2)6-13(17)16(20)19-11-4-5-12(14(7-11)21-3)15-8-18-9-22-15/h4-5,7-10,13H,6,17H2,1-3H3,(H,19,20)/t13-/m1/s1
Definition date:2021-02-26
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
YFV
YFV
Name:5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
Formula:C23 H28 N8 S
SMILES:c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4)c5sc(C(C)C)nn5
InChi:InChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)16-4-3-5-19(12-16)27-21-20-17(6-11-31(20)26-14-25-21)13-30-9-7-18(24)8-10-30/h3-6,11-12,14-15,18H,7-10,13,24H2,1-2H3,(H,25,26,27)
Definition date:2021-02-26
Last modified:2021-07-23
Release date:2021-07-28
Identifier:5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
YFY
YFY
Name:(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
Formula:C19 H25 N3 O3
SMILES:COc2cc(ccc2c1cnco1)NC(=O)C3C(C(C)C)CCCN3
InChi:InChI=1S/C19H25N3O3/c1-12(2)14-5-4-8-21-18(14)19(23)22-13-6-7-15(16(9-13)24-3)17-10-20-11-25-17/h6-7,9-12,14,18,21H,4-5,8H2,1-3H3,(H,22,23)/t14-,18-/m1/s1
Definition date:2021-02-26
Last modified:2021-07-23
Release date:2021-07-28
Identifier:(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
ZKM
ZKM
Name:N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]-hexadecanamide
Formula:C40 H77 N O11 S
SMILES:CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1
Definition date:2021-04-30
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide
1AI
1AI
Name:~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
Formula:C21 H22 N4 O
SMILES:Cc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3C
InChi:InChI=1S/C21H22N4O/c1-15-7-3-5-9-17(15)13-24-20-19(22-11-12-23-20)21(26)25-14-18-10-6-4-8-16(18)2/h3-12H,13-14H2,1-2H3,(H,23,24)(H,25,26)
Definition date:2021-06-09
Last modified:2021-07-23
Release date:2021-07-28
Identifier:~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
1FI
1FI
Name:3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide
Formula:C13 H11 F3 N4 O
SMILES:NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F
InChi:InChI=1S/C13H11F3N4O/c14-13(15,16)9-4-2-1-3-8(9)7-20-12-10(11(17)21)18-5-6-19-12/h1-6H,7H2,(H2,17,21)(H,19,20)
Definition date:2021-06-09
Last modified:2021-07-23
Release date:2021-07-28
Identifier:3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide
G5X
G5X
Name:1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide
Formula:C21 H21 N5 O2
SMILES:NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4
InChi:InChI=1S/C21H21N5O2/c22-19(27)16-13-26(18-7-11-24-20(23)25-18)17-12-14(4-5-15(16)17)6-10-21(28)8-2-1-3-9-21/h4-5,7,11-13,28H,1-3,8-9H2,(H2,22,27)(H2,23,24,25)
Definition date:2020-07-30
Last modified:2021-07-23
Release date:2021-07-28
Identifier:1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide
GOU
GOU
Name:6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine
Formula:C12 H13 Cl N6 O
SMILES:CC(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
InChi:InChI=1S/C12H13ClN6O/c1-6(2)8-3-7(20-18-8)4-19-5-15-9-10(13)16-12(14)17-11(9)19/h3,5-6H,4H2,1-2H3,(H2,14,16,17)
Definition date:2020-09-16
Last modified:2021-07-23
Release date:2021-07-28
Identifier:6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine
GQ0
GQ0
Name:9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
Formula:C13 H15 Cl N6 O
SMILES:CC(C)(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
InChi:InChI=1S/C13H15ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h4,6H,5H2,1-3H3,(H2,15,17,18)
Definition date:2020-09-16
Last modified:2021-07-23
Release date:2021-07-28
Identifier:9-[(3-~{tert}-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
GQ3
GQ3
Name:9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
Formula:C13 H17 Cl N6 O
SMILES:CC(C)(C)C1=NO[CH](Cn2cnc3c(Cl)nc(N)nc23)C1
InChi:InChI=1S/C13H17ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h6-7H,4-5H2,1-3H3,(H2,15,17,18)/t7-/m1/s1
Definition date:2020-09-16
Last modified:2021-07-23
Release date:2021-07-28
Identifier:9-[(3-~{tert}-butyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
GUC
GUC
Name:N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
Formula:C23 H18 F2 N6 O
SMILES:Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)Cc4c(F)nccc4C(=N3)N)C#N
InChi:InChI=1S/C23H18F2N6O/c1-12-7-13(10-26)11-29-19(12)22(32)30-14-3-4-18(24)17(8-14)23(2)9-16-15(21(27)31-23)5-6-28-20(16)25/h3-8,11H,9H2,1-2H3,(H2,27,31)(H,30,32)/t23-/m0/s1
Definition date:2020-09-24
Last modified:2021-07-23
Release date:2021-07-28
Identifier:~{N}-[3-[(3~{S})-1-azanyl-5-fluoranyl-3-methyl-4~{H}-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
OLQ
OLQ
Name:2,6-difluoro-3-methoxybenzamide
Formula:C8 H7 F2 N O2
SMILES:COc1ccc(F)c(C(N)=O)c1F
InChi:InChI=1S/C8H7F2NO2/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H2,11,12)
Synonyms:2,6-bis(fluoranyl)-3-methoxy-benzamide
Definition date:2020-03-20
Last modified:2021-07-23
Release date:2021-07-28
Identifier:2,6-bis(fluoranyl)-3-methoxy-benzamide

225158

PDB entries from 2024-09-18

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